#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018370.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2018370_Fobs loop_ _publ_author_name 'Albino, Marjorie' 'Pechev, Stanislav' 'Veber, Philippe' 'Velazquez, Matias' 'Josse, Michael' _publ_section_title ; Cation ordering in the double tungstate LiFe(WO~4~)~2~ ; _journal_coeditor_code FA3264 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i7 _journal_page_last i8 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.597 _cell_angle_gamma 90.000 _cell_length_a 9.2884 _cell_length_b 11.4181 _cell_length_c 4.9018 _exptl_crystal_F_000 963.56 _reflns_d_resolution_high 0.6708 _[local]_cod_data_source_file fa3264Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c (compo a)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 571.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 212504.47 185613.03 6943.23 o 4 0 0 161290.86 151257.19 3507.93 o 6 0 0 100356.32 94666.65 3479.78 o 8 0 0 213272.50 203718.41 4379.41 o 10 0 0 68744.53 67986.09 1265.76 o 12 0 0 59076.28 60904.11 1558.95 o 3 1 0 3943.56 3765.31 83.78 o 5 1 0 69.86 88.09 21.28 o 7 1 0 3539.31 3551.81 77.31 o 9 1 0 106.65 47.63 42.48 o 11 1 0 2944.00 3111.71 177.90 o 13 1 0 1051.05 1078.48 110.36 o 0 2 0 34875.70 14282.41 6124.63 o 2 2 0 79708.32 81253.53 1770.40 o 4 2 0 22954.34 21369.09 336.38 o 6 2 0 27678.25 27317.95 439.14 o 8 2 0 11628.51 12050.95 239.95 o 10 2 0 25205.21 24076.40 522.55 o 12 2 0 8189.70 8388.91 238.74 o 1 3 0 7909.51 7741.14 125.60 o 3 3 0 4416.03 4028.50 70.84 o 5 3 0 2970.26 2998.67 56.82 o 7 3 0 3198.54 3220.77 79.03 o 9 3 0 938.82 847.18 72.43 o 11 3 0 1427.11 1459.22 121.53 o 13 3 0 491.27 331.21 102.45 o 0 4 0 131482.97 139821.66 3500.97 o 2 4 0 73822.07 76294.41 1379.71 o 4 4 0 119848.57 126509.04 2720.77 o 6 4 0 51862.40 50633.97 709.03 o 8 4 0 56579.83 55577.02 981.27 o 10 4 0 24547.14 24687.19 514.56 o 12 4 0 29701.53 31693.06 694.65 o 1 5 0 820.76 837.76 24.64 o 3 5 0 617.41 665.21 24.29 o 5 5 0 3745.26 3753.02 72.68 o 7 5 0 662.97 696.34 50.26 o 9 5 0 3298.41 3407.15 132.25 o 11 5 0 467.12 385.51 82.81 o 13 5 0 2816.35 2410.58 204.07 o 0 6 0 114634.03 120113.05 3254.33 o 2 6 0 248135.27 267256.19 7045.93 o 4 6 0 111344.22 114580.93 1762.06 o 6 6 0 144393.27 147355.34 3062.18 o 8 6 0 57161.45 57624.25 891.82 o 10 6 0 89876.14 94688.36 1792.60 o 12 6 0 36375.44 39174.69 1105.23 o 1 7 0 1510.01 1573.75 38.10 o 3 7 0 185.61 194.16 18.41 o 5 7 0 1861.87 1872.38 66.75 o 7 7 0 11.14 60.32 43.22 o 9 7 0 2115.61 1963.17 132.93 o 11 7 0 154.42 42.74 84.08 o 0 8 0 28447.28 28450.44 587.06 o 2 8 0 738.52 828.78 31.88 o 4 8 0 155.18 250.85 23.85 o 6 8 0 65.76 129.22 38.62 o 8 8 0 8685.39 8303.63 232.19 o 10 8 0 671.24 602.84 111.68 o 12 8 0 162.83 164.32 126.90 o 1 9 0 4009.48 3998.79 75.82 o 3 9 0 1010.71 1101.73 43.17 o 5 9 0 1458.05 1580.60 84.53 o 7 9 0 793.93 900.67 94.58 o 9 9 0 3195.32 3300.05 163.91 o 11 9 0 36.34 -79.30 97.47 o 0 10 0 68449.13 67387.36 1233.76 o 2 10 0 100837.73 104570.78 1586.31 o 4 10 0 65824.86 68481.66 995.63 o 6 10 0 86981.82 86069.32 1519.88 o 8 10 0 42156.38 43790.68 906.06 o 10 10 0 38086.16 38872.21 990.60 o 1 11 0 434.06 440.95 35.69 o 3 11 0 537.57 548.12 44.22 o 5 11 0 116.90 98.95 37.88 o 7 11 0 2547.61 2418.08 119.69 o 9 11 0 555.46 289.44 103.87 o 0 12 0 76305.25 78126.34 1631.92 o 2 12 0 42288.31 40278.79 556.42 o 4 12 0 84182.91 87829.41 1918.03 o 6 12 0 37286.62 37270.88 1084.13 o 8 12 0 46630.49 46798.71 1047.52 o 1 13 0 751.96 684.09 62.84 o 3 13 0 141.83 133.20 48.40 o 5 13 0 11.70 16.53 50.32 o 7 13 0 1617.58 1677.35 151.16 o 0 14 0 5785.94 5813.37 261.13 o 2 14 0 1370.66 1499.36 89.34 o 4 14 0 2178.31 1903.10 135.08 o 6 14 0 1250.94 1065.35 147.63 o 1 15 0 745.34 652.91 81.98 o 3 15 0 1383.70 1378.79 116.02 o 5 15 0 117.76 83.01 116.40 o 0 16 0 49424.42 49818.76 1832.09 o 2 16 0 44217.71 45128.68 1267.83 o 4 16 0 69324.20 69764.66 1958.83 o -13 1 1 2100.19 2106.93 135.30 o -11 1 1 6.59 50.68 62.84 o -9 1 1 2786.29 3045.70 132.37 o -7 1 1 876.71 836.04 43.60 o -5 1 1 4085.24 4099.22 68.47 o -3 1 1 2620.73 2327.35 38.87 o -1 1 1 5800.93 5530.05 65.15 o 1 1 1 8238.45 7791.80 84.22 o 3 1 1 1459.39 1312.33 32.67 o 5 1 1 5163.14 5071.30 88.76 o 7 1 1 350.48 315.36 37.30 o 9 1 1 4294.94 4376.29 131.44 o 11 1 1 18.43 117.84 69.35 o 13 1 1 2086.16 1864.12 160.92 o -12 2 1 27572.24 28908.73 598.02 o -10 2 1 84486.14 82462.31 1472.68 o -8 2 1 82510.83 80604.78 902.98 o -6 2 1 176707.14 164692.13 2873.69 o -4 2 1 98101.70 93830.46 1919.62 o -2 2 1 288584.28 272126.53 7346.05 o 0 2 1 172230.06 185957.25 4983.00 o 2 2 1 284713.81 268672.41 9400.62 o 4 2 1 123641.09 122174.57 2047.37 o 6 2 1 182374.42 169506.23 3847.12 o 8 2 1 61135.49 61432.96 1039.45 o 10 2 1 75410.81 74934.62 1707.77 o 12 2 1 37348.15 36598.95 778.21 o -13 3 1 1701.91 1443.05 151.83 o -11 3 1 1846.81 1704.31 100.38 o -9 3 1 1435.18 1499.78 89.43 o -7 3 1 702.39 739.45 45.04 o -5 3 1 401.09 475.38 24.34 o -3 3 1 127.97 196.44 15.37 o -1 3 1 0.85 69.20 9.46 o 1 3 1 285.31 306.61 16.86 o 3 3 1 960.48 1034.63 31.75 o 5 3 1 2196.76 2204.94 56.20 o 7 3 1 2651.21 2858.60 80.89 o 9 3 1 2611.66 2658.06 103.15 o 11 3 1 2269.02 2211.01 127.47 o 13 3 1 2350.25 2289.99 162.79 o -12 4 1 40196.09 41660.54 909.01 o -10 4 1 18291.51 18613.74 476.22 o -8 4 1 72131.30 70946.26 1201.50 o -6 4 1 94640.59 93914.19 1582.54 o -4 4 1 178467.38 185188.38 4418.94 o -2 4 1 22164.46 22765.86 307.48 o 0 4 1 125211.41 128680.91 3285.05 o 2 4 1 169835.78 170279.83 4496.45 o 4 4 1 205616.19 207217.20 5013.34 o 6 4 1 27446.21 27314.64 642.26 o 8 4 1 54983.55 53427.22 939.84 o 10 4 1 39437.22 38979.98 699.53 o 12 4 1 49348.71 51562.69 1119.87 o -13 5 1 106.83 18.77 94.04 o -11 5 1 2407.98 2461.31 138.97 o -9 5 1 287.89 282.35 54.17 o -7 5 1 1111.03 1173.37 58.24 o -5 5 1 2061.97 2057.58 51.91 o -3 5 1 5390.85 5427.43 71.21 o -1 5 1 3134.94 3123.42 42.93 o 1 5 1 1762.05 1695.89 32.32 o 3 5 1 3311.68 3324.26 60.96 o 5 5 1 1711.20 1637.50 48.68 o 7 5 1 3533.41 3533.35 102.01 o 9 5 1 122.19 82.55 57.99 o 11 5 1 1111.79 1328.81 157.53 o 13 5 1 179.54 179.71 106.29 o -12 6 1 7613.38 7962.03 314.62 o -10 6 1 7500.48 7792.85 253.33 o -8 6 1 3872.86 3937.39 156.61 o -6 6 1 9154.19 9312.58 161.37 o -4 6 1 18819.21 18662.73 288.79 o -2 6 1 23345.38 24018.19 299.91 o 0 6 1 14752.49 14709.02 271.18 o 2 6 1 15463.69 15612.67 178.99 o 4 6 1 9819.67 9685.51 136.61 o 6 6 1 10567.60 10408.56 213.15 o 8 6 1 10635.32 10646.66 256.86 o 10 6 1 8558.48 9293.65 315.37 o 12 6 1 2643.82 2629.93 173.14 o -11 7 1 2154.39 2143.75 162.51 o -9 7 1 88.40 45.86 55.64 o -7 7 1 2809.32 2717.94 110.30 o -5 7 1 235.39 276.66 27.02 o -3 7 1 3562.83 3501.17 73.66 o -1 7 1 3899.74 4109.36 73.43 o 1 7 1 481.00 547.55 36.68 o 3 7 1 3732.68 3663.02 75.22 o 5 7 1 448.15 454.15 37.77 o 7 7 1 4299.38 4359.24 150.01 o 9 7 1 109.85 137.50 61.23 o 11 7 1 3568.54 3574.07 250.58 o -12 8 1 56395.92 60331.57 1408.58 o -10 8 1 48979.54 50238.45 996.96 o -8 8 1 97240.68 101776.08 1992.86 o -6 8 1 69497.30 70177.02 944.77 o -4 8 1 162611.56 169661.50 3478.51 o -2 8 1 120153.77 121375.79 1718.24 o 0 8 1 205576.08 213509.56 3715.14 o 2 8 1 95297.23 97524.40 1014.68 o 4 8 1 150039.28 158248.16 2399.15 o 6 8 1 80455.05 79369.61 1257.48 o 8 8 1 106679.16 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354.83 180.94 112.30 o -12 4 2 25899.84 26298.49 661.40 o -10 4 2 24690.18 25064.41 483.42 o -8 4 2 55711.35 55275.67 683.54 o -6 4 2 43401.83 43448.40 459.66 o -4 4 2 84678.70 86677.42 1307.23 o -2 4 2 58320.50 58624.30 861.95 o 0 4 2 121619.20 124760.52 2443.85 o 2 4 2 68307.95 68956.35 1329.12 o 4 4 2 87133.19 86487.27 1410.22 o 6 4 2 37763.29 36644.93 683.45 o 8 4 2 50623.29 48198.09 806.13 o 10 4 2 25234.65 26280.61 631.87 o 12 4 2 26719.99 27469.57 1053.47 o -11 5 2 298.43 242.13 91.70 o -9 5 2 2144.86 2133.39 100.65 o -7 5 2 2.69 -12.62 25.94 o -5 5 2 674.65 727.72 34.17 o -3 5 2 979.22 1074.06 29.74 o -1 5 2 693.88 761.95 22.48 o 1 5 2 2032.92 1996.06 44.56 o 3 5 2 415.38 477.09 26.65 o 5 5 2 6246.38 6157.69 134.57 o 7 5 2 661.07 665.07 37.22 o 9 5 2 3447.89 3420.57 176.18 o 11 5 2 1662.96 1681.46 221.76 o -12 6 2 33766.46 33109.40 950.88 o -10 6 2 67034.66 68191.83 1317.34 o -8 6 2 52529.60 51929.63 764.45 o -6 6 2 149019.72 152504.36 2489.59 o -4 6 2 94581.45 95248.19 2274.16 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